5-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 409956
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)C2(c3cc(c(cc3)OC)OC)CCCC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCC1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H25N3O3/c1-25-17-6-5-14(11-18(17)26-2)20(8-3-4-9-20)19(24)23-10-7-15-16(12-23)22-13-21-15/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,21,22)
• InChIKey: ASDYQMDZUAOKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-{[1-(3,4-dimethoxyphenyl)cyclopentyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3478343
• LogD (pH = 7.4): 1.8624651
• Log P: 1.8791362
• 摩尔折射率: 98.7256 cm^3
• 极化性: 38.098087 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.58
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4